(3S,9aR)-8-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-[(4-hydroxyphenyl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 858834
• 分子式: C24H24FN5O3
• 平均质量: 449.4774632
• 单一同位素质量: 449.18631787
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)O)CN(Cc1cn(nc1)c1cc(F)ccc1)CC2
• Canonical SMILES: Oc1ccc(cc1)C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C24H24FN5O3/c25-18-2-1-3-19(11-18)30-14-17(12-26-30)13-28-8-9-29-22(15-28)23(32)27-21(24(29)33)10-16-4-6-20(31)7-5-16/h1-7,11-12,14,21-22,31H,8-10,13,15H2,(H,27,32)/t21-,22+/m0/s1
• InChIKey: JKOAOUARXMHTJC-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-8-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-[(4-hydroxyphenyl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-8-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-3-[(4-hydroxyphenyl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(4-hydroxybenzyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 9.481943
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1084445
• LogD (pH = 7.4): 1.912039
• Log P: 1.9467043
• 摩尔折射率: 120.5836 cm^3
• 极化性: 46.341038 Å^3
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.72
• LOG S: -2.36
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 5